2-amino-N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 551352
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1noc(c1)C1CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1noc(c1)C1CC1
• InChI: InChI=1S/C16H18N6O2/c1-2-22-14-12(20-16(22)17)5-10(7-18-14)15(23)19-8-11-6-13(24-21-11)9-3-4-9/h5-7,9H,2-4,8H2,1H3,(H2,17,20)(H,19,23)
• InChIKey: PJDJSJPHUUKGOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-[(5-cyclopropylisoxazol-3-yl)methyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.083173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.67758507
• LogD (pH = 7.4): 0.71277
• Log P: 0.71323913
• 摩尔折射率: 88.4338 cm^3
• 极化性: 32.846104 Å^3
• 极化表面积: 111.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.21
• LOG S: -2.75
• 极化表面积: 111.86 Å^2
• 可自由旋转的化学键: 5